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Multi-way Analysis: Applications in the Chemical Sciences

ISBN: 978-0-471-98691-1

October 2004

396 pages

Description
This book presents a detailed description of three-way and multi-way arrays, their properties and the methods utilised to model these arrays mathematically. Multi-way component analysis is introduced by its two most important models - Tucker3 and PARAFAC. In addition, intermediate and derived models are included. Multi-way regression methods receive special attention and a number of algorithms are presented. The book includes detailed accounts of diagnostics, visualization of results and handling of residuals. Appropriate attention is given to the preprocessing of data. Mathematical rigor is applied where necessary and numerous proofs are included. The book concludes with an overview of the different application fields of multi-way analysis, including analytical chemistry, process monitoring, environmental analysis and three-way data resulting from ANOVA or designed experiments. The relationship of these methods to chemistry is always emphasized.

The book is aimed at researchers who are interested in theoretical and practical aspects of data analysis. It is directly relevant to chemical sciences such as analytical, environmental, clinical and physical chemistry. In addition, it is pertinent to chemometrics, bioinformatics, biochemistry, process analysis, food chemistry and sensory analysis.

About the Author

Age K. Smilde received his MSc in Econometrics at the University of Groningen in 1986. He moved to the Department of Pharmacy in the same city where he did his PhD in Analytical Chemistry. His PhD was on "Multivariate Calibration of Reversed Phase Chromatographic Systems", and he received his degree in 1990. In the year 1992, he visited the Center for Process Analytical Chemistry (Seattle, USA), where he worked together with Prof. Bruce Kowalski. He is the Eastern Analytical Symposium 2006 Award Recipient for Achievements in Chemo metrics. In 1996 he was chairman of the Gordon Research Conference on Statistics in Chemistry and Chemical Engineering in Oxford (UK). Together with Rasmus Bro and Paul Geladi he wrote the book Multiway Analysis: Applications in the Chemical Sciences.

Rasmus Bro (born 1965) studied mathematics and analytical chemistry at the Technical University of Denmark and received his M.Sc. in 1994. In 1998 he obtained his Ph.D. (Cum Laude) in multiway analysis from the University of Amsterdam, The Netherlands. In 2000 he received the third Elsevier Chemo metrics Award for noteworthy accomplishments in the field of chemo metrics by younger scientists, and in 2004 he received the Eastern Analytical Symposium Award for Achievements in Chemo metrics. He has authored more than 100 peer-reviewed scientific papers, 2 books on chemo metrics, and more than 20 proceedings, book contributions, reviews, and patents.

Paul Geladi currently works at the Department of Food Science, Stellenbosch University. Paul does research in Analytical Chemistry, Chemo-informatics and Electrochemistry. Their most recent publication is 'Covalently electro grafted carb ox phenyl layers onto gold surface serving as a platform for the construction of an immune sensor for detection of methotrexate.